Density functional theory predictions of binding energies and reaction barriers provide
invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high …

In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …

According to the classification of Jacob's Ladder proposed by Perdew, density functional
approximations (DFAs) on the top (fifth) rung add the information of the unoccupied Kohn …

The quantum chemical version of the density matrix renormalization group (DMRG) method
has established itself as one of the methods of choice for calculations of strongly correlated …

We developed an efficient active-space particle–particle random-phase approximation
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …

We apply the renormalized singles (RS) Green's function in the Bethe–Salpeter equation
(BSE)/GW approach to predict accurate neutral excitation energies of molecular systems …

We present an efficient particle–particle random phase approximation (ppRPA) approach
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …

We explore the hypercomplex Kohn-Sham (HCKS) formalism and develop a third exact
functional theory beyond the popular Kohn-Sham density functional theory (KS-DFT) and …

In the framework of density functional theory (DFT), the lowest triplet excited state (T1) can
be evaluated using multiple formulations, the most straightforward of which are unrestricted …

We applied renormalized singles (RS) in the multireference density functional theory (DFT)
to calculate accurate energies of ground and excited states. The multireference DFT …